(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide

C18H18N2O2S — CID 1122597

IUPAC(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
SMILESCOc1ccc2nc(NC(=O)C[C@H](C)c3ccccc3)sc2c1
InChIInChI=1S/C18H18N2O2S/c1-12(13-6-4-3-5-7-13)10-17(21)20-18-19-15-9-8-14(22-2)11-16(15)23-18/h3-9,11-12H,10H2,1-2H3,(H,19,20,21)/t12-/m0/s1
InChIKeyWVYNMIOBQNQHKR-LBPRGKRZSA-N
MW326.42 g/mol
LogP4.44
Rot. Bonds5

About (3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide

(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide (PubChem CID 1122597) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is (3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
PubChem CID1122597
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
SMILESCOc1ccc2nc(NC(=O)C[C@H](C)c3ccccc3)sc2c1
InChIInChI=1S/C18H18N2O2S/c1-12(13-6-4-3-5-7-13)10-17(21)20-18-19-15-9-8-14(22-2)11-16(15)23-18/h3-9,11-12H,10H2,1-2H3,(H,19,20,21)/t12-/m0/s1
InChIKeyWVYNMIOBQNQHKR-LBPRGKRZSA-N
XLogP4.44
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 7926146
3-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 54924268
(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1164537
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
(2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
CID 58632921
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 845796
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-5-phenylpentanamide
CID 108807550
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
CID 2948680
3-(benzenesulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 6484634
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 1238182
2-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2163146
4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496132

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide?
The IUPAC name of (3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide (CID 1122597) is (3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide?
The canonical SMILES for (3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide is COc1ccc2nc(NC(=O)C[C@H](C)c3ccccc3)sc2c1.
What is the InChIKey of (3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide?
The InChIKey is WVYNMIOBQNQHKR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-12(13-6-4-3-5-7-13)10-17(21)20-18-19-15-9-8-14(22-2)11-16(15)23-18/h3-9,11-12H,10H2,1-2H3,(H,19,20,21)/t12-/m0/s1.
What are the key properties of (3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide?
(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide has a molecular weight of 326.42 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide is sourced from PubChem (CID 1122597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).